CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184182_s0_t0 (98910)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey RTSORXBIZDRAMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.5822

PSA 40.46

MR 69.7186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.81891

PM7_Total_Energy_ev -2773.43369

PM7_Electronic_Energy_ev -22421.83354

PM7_Dipole_Debye 1.71549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.03

PM7_LUMO_Energy_ev 1.828

PM7_COSMO_Area_square_ang 251.21

PM7_COSMO_Volue_cubic_ang 311.23

PM7_Electron_Affinity_ev -1.828

PM7_Ionization_Energy_ev 8.03

PM7_Energy_Gap_ev 9.858

PM7_Global_Hardness_ev 4.929

PM7_Global_Softness_ev 0.2028809089064719

PM7_Chemical_Potential_ev -3.101

PM7_Electronigativity_ev 3.101

PM7_Back_Donation_Energy_ev -1.23225

PM7_Electrophilicity_ev 0.975471799553662

OPENEYE_Name (1~{R},3~{S},6~{S},7~{R},8~{R})-6-(hydroxymethyl)-2,2,8-trimethyl-tricyclo[5.3.1.0^{3,8}]undecan-3-ol

SMILES C1CC2(C3CC1C(C2(CCC3CO)O)(C)C)C

Canonical_SMILES OC[C@H]1CC[C@]2([C@]3([C@@H]1C[C@H](C2(C)C)CC3)C)O

InChI 1/C15H26O2/c1-13(2)11-5-6-14(3)12(8-11)10(9-16)4-7-15(13,14)17/h10-12,16-17H,4-9H2,1-3H3

InChI_3D 1S/C15H26O2/c1-13(2)11-5-6-14(3)12(8-11)10(9-16)4-7-15(13,14)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12-,14-,15+/m1/s1

AuxInfo 1/0/N:13,14,12,2,1,3,4,5,15,8,6,7,11,9,10,17,16/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1s5;s5;s2s7;s3s7;s4s9;s6s10;s9;s11;s11;s8;s10;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:;1,3.4641,0;-.5,-.866,0;1.5,2.5981,0;1.5,-.866,0;1,0,0;1,-1.7321,0;0,3.4641,0;0,-1.7321,0;1,1.7321,0;1.5,.866,0;.875,-3.2476,0;2.8406,1.9909,0;2.8406,-.2589,0;-1.6445,4.0626,0;.5,2.5981,0;-2.5842,4.4047,0;-.4698,.171,0;.0868,.4924,0;.9132,3.9565,0;1.4698,3.6351,0;-.883,-1.1874,0;-.883,-.5446,0;1.883,2.9195,0;1.883,2.2767,0;1.883,-.5446,0;1.883,-1.1874,0;1.5,0,0;.75,-1.299,0;.0868,3.9565,0;.442,-3.4976,0;1.308,-2.9976,0;1.125,-3.6806,0;3.162,1.6079,0;3.2236,2.3123,0;2.5192,2.3739,0;3.162,.1242,0;2.5192,-.6419,0;3.2236,-.5802,0;-1.8155,3.5928,0;-1.4735,4.5325,0;0,2.5981,0;-2.9672,4.0833,0;

Duplicates ChEBI184182_s0_t0;ChEBI184182_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184182_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184182_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184182_s0_t0.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	RTSORXBIZDRAMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.5822
PSA	40.46
MR	69.7186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.81891
PM7_Total_Energy_ev	-2773.43369
PM7_Electronic_Energy_ev	-22421.83354
PM7_Dipole_Debye	1.71549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.03
PM7_LUMO_Energy_ev	1.828
PM7_COSMO_Area_square_ang	251.21
PM7_COSMO_Volue_cubic_ang	311.23
PM7_Electron_Affinity_ev	-1.828
PM7_Ionization_Energy_ev	8.03
PM7_Energy_Gap_ev	9.858
PM7_Global_Hardness_ev	4.929
PM7_Global_Softness_ev	0.2028809089064719
PM7_Chemical_Potential_ev	-3.101
PM7_Electronigativity_ev	3.101
PM7_Back_Donation_Energy_ev	-1.23225
PM7_Electrophilicity_ev	0.975471799553662
OPENEYE_Name	(1~{R},3~{S},6~{S},7~{R},8~{R})-6-(hydroxymethyl)-2,2,8-trimethyl-tricyclo[5.3.1.0^{3,8}]undecan-3-ol
SMILES	C1CC2(C3CC1C(C2(CCC3CO)O)(C)C)C
Canonical_SMILES	OC[C@H]1CC[C@]2([C@]3([C@@H]1C[C@H](C2(C)C)CC3)C)O
InChI	1/C15H26O2/c1-13(2)11-5-6-14(3)12(8-11)10(9-16)4-7-15(13,14)17/h10-12,16-17H,4-9H2,1-3H3
InChI_3D	1S/C15H26O2/c1-13(2)11-5-6-14(3)12(8-11)10(9-16)4-7-15(13,14)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12-,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,12,2,1,3,4,5,15,8,6,7,11,9,10,17,16/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1s5;s5;s2s7;s3s7;s4s9;s6s10;s9;s11;s11;s8;s10;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:;1,3.4641,0;-.5,-.866,0;1.5,2.5981,0;1.5,-.866,0;1,0,0;1,-1.7321,0;0,3.4641,0;0,-1.7321,0;1,1.7321,0;1.5,.866,0;.875,-3.2476,0;2.8406,1.9909,0;2.8406,-.2589,0;-1.6445,4.0626,0;.5,2.5981,0;-2.5842,4.4047,0;-.4698,.171,0;.0868,.4924,0;.9132,3.9565,0;1.4698,3.6351,0;-.883,-1.1874,0;-.883,-.5446,0;1.883,2.9195,0;1.883,2.2767,0;1.883,-.5446,0;1.883,-1.1874,0;1.5,0,0;.75,-1.299,0;.0868,3.9565,0;.442,-3.4976,0;1.308,-2.9976,0;1.125,-3.6806,0;3.162,1.6079,0;3.2236,2.3123,0;2.5192,2.3739,0;3.162,.1242,0;2.5192,-.6419,0;3.2236,-.5802,0;-1.8155,3.5928,0;-1.4735,4.5325,0;0,2.5981,0;-2.9672,4.0833,0;
Duplicates	ChEBI184182_s0_t0;ChEBI184182_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184182_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184182_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184182_s0_t0.sdf